(2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol

C18H21ClFNO2 — CID 51993357

IUPAC(2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cccc(OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C18H21ClFNO2/c1-2-14(11-22)21-10-13-5-3-6-15(9-13)23-12-16-17(19)7-4-8-18(16)20/h3-9,14,21-22H,2,10-12H2,1H3/t14-/m0/s1
InChIKeyKENANGPOLNXRCP-AWEZNQCLSA-N
MW337.82 g/mol
LogP3.92
Rot. Bonds8

About (2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol

(2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol (PubChem CID 51993357) has the molecular formula C18H21ClFNO2 and a molecular weight of 337.82 g/mol. Its IUPAC name is (2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
PubChem CID51993357
Molecular FormulaC18H21ClFNO2
Molecular Weight337.82 g/mol
Exact Mass337.12
IUPAC Name(2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cccc(OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C18H21ClFNO2/c1-2-14(11-22)21-10-13-5-3-6-15(9-13)23-12-16-17(19)7-4-8-18(16)20/h3-9,14,21-22H,2,10-12H2,1H3/t14-/m0/s1
InChIKeyKENANGPOLNXRCP-AWEZNQCLSA-N
XLogP3.92
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.82
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol with MolForge

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Related Compounds

2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4719354
2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 4716036
2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride
CID 17290202
(2R)-2-[(3-ethoxyphenyl)methylamino]butan-1-ol
CID 40727274
(2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 51994496
2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 66530031
(2S)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40638934
2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]butan-1-ol
CID 178141121
(2S)-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51993135
2-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 17293782
(1S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol
CID 51993379
(2R)-2-[(3-phenoxyphenyl)methylamino]butan-1-ol
CID 28723157

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol (CID 51993357) is (2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol is CC[C@@H](CO)NCc1cccc(OCc2c(F)cccc2Cl)c1.
What is the InChIKey of (2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol?
The InChIKey is KENANGPOLNXRCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClFNO2/c1-2-14(11-22)21-10-13-5-3-6-15(9-13)23-12-16-17(19)7-4-8-18(16)20/h3-9,14,21-22H,2,10-12H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol?
(2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol has a molecular weight of 337.82 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol is sourced from PubChem (CID 51993357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).